2011
DOI: 10.1155/2011/849370
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Monte Carlo Simulation of Linear Polymer Thermal Depolymerization under Isothermal and Dynamic Modes

Abstract: Kinetics of linear polymer thermal depolymerization under isothermal and dynamic TGA modes was simulated by the Monte Carlo method. The simulation was carried out on model arrays having the same initial degree of polymerization and different width (polydispersity index, ) at three constant temperatures and five heating rates. Kinetics of the process in both modes is described by the Avrami equation, the exponent in which decreasing as the distribution width increases. Treatment of the model kinetic curves of d… Show more

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Cited by 6 publications
(9 citation statements)
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“…The FWO method utilizes linear dependence of the natural logarithms of heating rates on the reciprocal of the absolute temperature at the same degree of conversion for the determination of activation energy. This dependence can be expressed by eqn that is described, for example, in the work of Bystritskaya et al lnβi=ln()0.0048AαEαgαR1.0516EαRTαiwhere g ( α ) is an arbitrary conversion function.…”
Section: Methodsmentioning
confidence: 99%
“…The FWO method utilizes linear dependence of the natural logarithms of heating rates on the reciprocal of the absolute temperature at the same degree of conversion for the determination of activation energy. This dependence can be expressed by eqn that is described, for example, in the work of Bystritskaya et al lnβi=ln()0.0048AαEαgαR1.0516EαRTαiwhere g ( α ) is an arbitrary conversion function.…”
Section: Methodsmentioning
confidence: 99%
“…Other efforts include the modeling of the thermal degradation of polymeric materials specifically. [67][68][69][70][71][72][73][74][75] Most of them however, are not elementary reaction step driven as they generally adopt a very basic reaction scheme (e.g. only random chain fission) with mostly first order reactions and involve TGA analyses with overall degradation rates.…”
Section: Introductionmentioning
confidence: 99%
“…Nevertheless, when the resulting distributions of both processes (DFSD and SIMD-1) are compared with FSD it can be appreciated that DSIM-1 produces significant fluctuations in the w x values (Figure 1a) although it also should be noted that such fluctuations occur around the expected w x values, i.e., in the neighborhood of w x predicted by the FSD. Such inconvenience can be largely overcome by averaging the w x values from an appropriate number of simulation experiments, as it is demonstrated in Figure 1b, which shows clearly how these fluctuations decrease when results from 100 simulation experiments are averaged (SIMD-100) for the same initial values of p = 0.99 and N = 1x10 4 employed to obtain the Figure 1a.…”
Section: Comparison Of Mwds Obtained For the Initial Samplementioning
confidence: 99%
“…On the one hand, the availability of modern techniques such as size exclusion chromatography (SEC) enables one to obtain more complete information on the degradative process in polymers because it is possible to know the MWD evolution, which obviously generates far more information than those provided by the sole evolution of averages of molecular weight (by number or weight) during such processes [1]. On the other hand, the emergence in recent years of computational tools available to many research groups, has allowed the development of algorithms that can simulate a wide range of situations involving polymer systems, which include depolymerization processes [2][3][4]. The combination of these two technological resources has allowed design strategies based primarily on building theoretical models that can be used for computational simulation of depolymerization processes, which can then be confirmed or not by SEC experimental studies.…”
Section: Introductionmentioning
confidence: 99%
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